CID 7482

4-nitrobenzyl chloride

Structural Information

Molecular Formula
C7H6ClNO2
SMILES
C1=CC(=CC=C1CCl)[N+](=O)[O-]
InChI
InChI=1S/C7H6ClNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
InChIKey
KGCNHWXDPDPSBV-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

40
References

2507
Patents

171.00871 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.01599 131.2
[M+Na]+ 193.99793 139.8
[M-H]- 170.00143 135.0
[M+NH4]+ 189.04253 151.7
[M+K]+ 209.97187 132.9
[M+H-H2O]+ 154.00597 131.5
[M+HCOO]- 216.00691 153.0
[M+CH3COO]- 230.02256 171.7
[M+Na-2H]- 191.98338 139.8
[M]+ 171.00816 131.8
[M]- 171.00926 131.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe